ChemSpider 2D Image | 3-sec-Butyl-8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | C29H38FN3O3

3-sec-Butyl-8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

  • Molecular FormulaC29H38FN3O3
  • Average mass495.629 Da
  • Monoisotopic mass495.289734 Da
  • ChemSpider ID337067

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,8-Triazaspiro[4.5]decan-4-one, 8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-3-(1-methylpropyl)-1-phenyl- [ACD/Index Name]
3-sec-Butyl-8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
3-sec-Butyl-8-{3-[2-(4-fluorophényl)-1,3-dioxolan-2-yl]propyl}-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
3-sec-Butyl-8-{3-[2-(4-fluorphenyl)-1,3-dioxolan-2-yl]propyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS158303 [DBID]
AIDS-158303 [DBID]
NCI60_022810 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 632.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 336.0±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 139.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.72
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 7.82
ACD/KOC (pH 7.4): 41.06
Polar Surface Area: 45 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 404.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02099
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8137 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4333
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7135  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4541  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2900
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.7663
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 17.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  1.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.9610 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.069 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.457E+004
      Log Koc:  4.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.412 (BCF = 2584)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.241E+011  hours   (5.172E+009 days)
    Half-Life from Model Lake : 1.354E+012  hours   (5.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00015         0.802        1000       
   Water     2.3             4.32e+003    1000       
   Soil      74.6            8.64e+003    1000       
   Sediment  23.1            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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